MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00269784

Type: Ionized
Formula: C₂₀H₂₅N₄O₂S+

SMILES:

S(=O)(=O)(Nc1cc2nc(n(c2cc1)C)C[NH+]1CCCC1)c1ccc(cc1)C

InChI:

InChI=1/C20H24N4O2S/c1-15-5-8-17(9-6-15)27(25,26)22-16-7-10-19-18(13-16)21-20(23(19)2)14-24-11-3-4-12-24/h5-10,13,22H,3-4,11-12,14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8923 kcal/mol

Physical Properties
Molecular Weight: 385.512 g/mol	logS: -4.06561	SlogP: 2.48682	Reactive groups: 0

Topological Properties
Globularity: 0.158688	Sterimol/B1: 2.19821	Sterimol/B2: 2.59712	Sterimol/B3: 5.85967
Sterimol/B4: 9.42927	Sterimol/L: 15.4796

Surface and Volume Properties
Accessible surface: 649.698	Positive charged surface: 453.829	Negative charged surface: 195.869	Volume: 368.625
Hydrophobic surface: 535.624	Hydrophilic surface: 114.074

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00269783
ASINEX-ZINC02348473